V2ReRu

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-981365 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

V2ReRu

MP-ID

mp-981365

Elements

Sites

Density

11.8341

g/cm³

Volume

54.61

Å³

Cell a

4.2585

Cell b

4.2585

Cell c

4.2585

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 10)

2θ	d (Å)	I	hkl
25.62	3.4770	10.6	(1,1,1)
29.67	3.0112	30.4	(1,1,0)
42.45	2.1292	100.0	(2,1,1)
50.25	1.8158	5.6	(2,2,1)
52.65	1.7385	8.8	(2,2,2)
61.60	1.5056	16.1	(2,2,0)
67.83	1.3816	2.4	(3,2,2)
69.85	1.3466	11.8	(3,2,1)
77.68	1.2293	32.4	(3,3,2)
83.39	1.1590	1.9	(3,3,3)

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Energy Properties

Formation Energy/atom

-0.36341

eV/atom

Energy/atom

-26.86699

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.8670

eV/atom

Volume/atom

13.65

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.6720

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.012310

μB/Å³

Elastic Properties

K_VRH

268.222

GPa

G_VRH

126.088

GPa

Young's Modulus E

327.021

GPa

Poisson Ratio ν

0.297

Pugh Ratio K/G

2.127

Vickers Hardness Est.

11.008

GPa

Ductility

Brittle

Anisotropy

0.009

Lame λ

184.163

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

V · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

1.2060

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

0.964%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2353

smaller = more stable mixing

VEC

6.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-18.693

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.674

Family

V-rich Multi-Component

Matrix Element

V · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0090

Homogeneous Poisson ν

0.2970

Debye Temperature

453.9

Sound Velocity

3,644.5

m/s

Homogeneity

0.2970

Related Tasks

Related computation task IDs (5)

aaadnphl aaadunzo aaaetrfx aaafcktx aaafzxtd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-981365

Reference Citation

The crystal structure and related material properties of V2ReRu were obtained from the Materials Project database (MP-ID: mp-981365, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_V2ReRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.25846401
_cell_length_b   4.25846401
_cell_length_c   4.25846401
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V2ReRu
_chemical_formula_sum   'V2 Re1 Ru1'
_cell_volume   54.60645032
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  V  V0  1  0.25000000  0.25000000  0.25000000  1.0
  V  V1  1  0.75000000  0.75000000  0.75000000  1.0
  Re  Re2  1  0.50000000  0.50000000  0.50000000  1.0
  Ru  Ru3  1  -0.00000000  0.00000000  -0.00000000  1.0

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